Gaussian 09 GINC-KIMIK2064 CBGUSER 000278161 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.087 0 1 AuxInfo=1/0/N:10,8,6,9,7,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:17NNN2N2NC3C3C3C3CHHHHHHH/rB:s1;;s3;;;s1s3s6;s2s6;s4s5s6;s1;s8;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14953.inp" -scrdir="/scratch/" chk=000278161.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 5 5 5 6 6 6 8 10 10 10 2 7 10 8 12 4 7 9 9 16 17 7 8 9 11 13 14 15 1.4574 1.4323 1.489 1.4182 1.0224 1.3746 1.3358 1.3689 1.3991 1.0173 1.0108 1.5092 1.3608 1.4529 1.0828 1.109 1.1026 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 7 1 1 8 4 3 9 9 16 7 7 8 1 1 3 2 2 6 4 4 5 1 1 1 13 13 14 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 7 10 10 8 12 12 7 9 16 17 17 8 9 9 3 6 6 6 11 11 5 6 6 13 14 15 14 15 15 103.165 112.1185 115.4233 110.2432 112.4528 120.0408 107.7294 111.4457 114.5544 115.168 112.1198 106.8106 100.7819 152.251 140.5327 108.3948 111.0079 109.0107 120.2588 130.6266 124.4871 109.0026 126.3495 107.5642 114.5265 109.5732 107.8615 108.1774 108.9467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 7 7 10 10 2 2 10 10 2 2 2 7 7 7 1 1 12 12 7 4 4 3 3 16 16 17 17 8 8 9 9 7 7 9 9 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 7 7 7 7 10 10 10 10 10 10 8 8 8 8 4 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 9 8 12 8 12 3 6 3 6 13 14 15 13 14 15 6 11 6 11 9 1 6 5 6 4 6 4 6 1 3 1 3 2 11 2 11 4 5 4 5 -15.8363 -152.7008 -140.655 82.4805 -170.6336 12.7499 -47.9955 135.388 175.1416 55.2704 -67.4824 57.4054 -62.4659 174.7814 13.0219 -170.3031 146.1396 -37.1854 -1.9081 -175.1824 1.3782 -173.972 1.666 -12.9811 172.1416 -145.2092 39.9135 -5.6757 176.6274 177.3005 -0.3964 -4.4009 179.3837 169.3099 -6.9054 -0.7488 174.7869 -174.6208 0.9149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 96 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14427 LenC2= 2673 LenP2D= 9891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.88D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00660 0.01108 0.01383 0.01619 0.01668 0.01785 0.01861 0.02186 0.02350 0.03101 0.04180 0.06968 0.07667 0.13256 0.14910 0.15938 0.16006 0.16020 0.16135 0.16637 0.19249 0.21338 0.22363 0.23514 0.24476 0.25241 0.28247 0.31308 0.32784 0.33434 0.33571 0.34252 0.35250 0.35862 0.37556 0.38548 0.42887 0.44111 0.45009 0.45906 0.47968 0.48817 0.52778 0.56101 RFO step: Lambda=-4.94306799D-07. 1 2 3 0.00116602 0.00000255 0.00000000 0.00000587 0.00000546 0.00000546 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.70225 2.65518 2.77218 2.63901 1.93245 2.78600 2.52908 2.58037 2.63371 1.92441 1.91931 2.76365 2.62481 2.74315 2.05822 2.08121 2.09272 2.08668 1.83661 2.08787 2.17965 1.92092 2.04751 2.18250 1.81273 1.91666 2.03673 2.10180 2.06272 1.86093 1.77333 2.64311 2.37939 1.90019 2.00291 1.89419 2.07467 2.31432 2.12757 1.91835 2.23679 1.85906 1.95653 1.93474 1.89778 1.89714 1.91656 -0.14774 -2.78741 -2.70980 0.93372 -2.96617 0.13137 -0.44370 2.65384 3.13524 1.06151 -1.08699 0.69356 -1.38016 2.75452 0.10689 -3.03357 2.69911 -0.44136 -0.03475 3.13413 0.03844 -3.09186 0.01894 -0.05198 3.12644 -2.76228 0.41614 -0.07106 3.03704 -3.13588 -0.02778 -0.02208 3.11817 2.96171 -0.18122 0.00337 3.11171 -2.98389 0.12445 0.00000 0.00001 0.00007 0.00003 -0.00002 0.00014 0.00009 0.00010 -0.00010 -0.00006 -0.00012 -0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00003 -0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00003 0.00001 -0.00007 -0.00009 0.00006 0.00006 -0.00005 0.00005 0.00000 -0.00004 0.00005 -0.00001 0.00004 -0.00001 -0.00002 -0.00015 0.00001 0.00014 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 -0.00007 -0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00002 0.00045 0.00003 0.00037 0.00007 0.00005 -0.00056 0.00017 0.00012 0.00004 -0.00003 -0.00008 -0.00036 0.00027 0.00011 -0.00002 -0.00002 -0.00008 -0.00008 -0.00029 -0.00024 -0.00024 -0.00018 -0.00017 -0.00016 0.00008 0.00013 -0.00037 0.00010 0.00009 -0.00031 0.00014 0.00021 -0.00036 0.00048 -0.00011 0.00020 -0.00032 0.00012 -0.00025 -0.00025 0.00050 -0.00030 -0.00012 -0.00021 0.00022 0.00023 0.00018 -0.00060 0.00030 0.00048 0.00137 -0.00015 0.00029 -0.00129 -0.00085 -0.00084 -0.00085 -0.00084 0.00047 0.00046 0.00046 0.00076 0.00010 -0.00022 -0.00089 -0.00038 0.00057 0.00010 0.00041 0.00052 -0.00073 -0.00084 -0.00037 -0.00048 0.00015 0.00048 -0.00014 0.00019 -0.00057 0.00022 -0.00003 0.00076 -0.00042 -0.00033 -0.00093 -0.00083 -0.00015 -0.00018 -0.00003 -0.00008 -0.00008 0.00003 0.00016 0.00023 -0.00028 -0.00010 -0.00021 -0.00011 -0.00003 -0.00009 -0.00001 0.00005 -0.00005 -0.00003 -0.00013 0.00005 -0.00013 0.00002 -0.00011 -0.00001 0.00003 -0.00007 0.00008 0.00094 0.00107 -0.00007 0.00006 0.00013 -0.00003 0.00006 0.00002 -0.00009 0.00007 0.00002 -0.00055 0.00004 0.00052 -0.00016 -0.00006 0.00008 -0.00009 0.00012 0.00012 -0.00128 -0.00113 -0.00094 -0.00078 -0.00075 0.00094 -0.00104 0.00065 -0.00151 -0.00126 -0.00143 -0.00112 -0.00087 -0.00103 0.00114 0.00073 0.00094 0.00052 0.00206 0.00042 -0.00134 -0.00205 -0.00204 0.00064 0.00064 -0.00481 -0.00481 -0.00029 0.00100 -0.00108 0.00020 -0.00052 -0.00002 0.00109 0.00158 0.00116 0.00115 -0.00041 -0.00042 0.00029 -0.00016 0.00034 0.00000 -0.00002 -0.00053 0.00033 0.00036 -0.00023 -0.00013 -0.00029 -0.00046 0.00025 0.00001 -0.00003 0.00003 -0.00013 -0.00011 -0.00041 -0.00015 -0.00035 -0.00016 -0.00026 -0.00016 0.00011 0.00006 -0.00029 0.00105 0.00116 -0.00037 0.00019 0.00034 -0.00038 0.00054 -0.00009 0.00011 -0.00025 0.00014 -0.00080 -0.00021 0.00102 -0.00046 -0.00019 -0.00013 0.00013 0.00035 0.00030 -0.00189 -0.00083 -0.00047 0.00059 -0.00090 0.00123 -0.00234 -0.00020 -0.00236 -0.00211 -0.00228 -0.00064 -0.00040 -0.00056 0.00191 0.00083 0.00071 -0.00037 0.00168 0.00100 -0.00124 -0.00163 -0.00151 -0.00009 -0.00020 -0.00518 -0.00529 -0.00014 0.00147 -0.00122 0.00039 -0.00109 0.00020 0.00106 0.00234 0.00073 0.00082 -0.00134 -0.00125 2.70254 2.65502 2.77252 2.63901 1.93243 2.78547 2.52940 2.58073 2.63348 1.92428 1.91902 2.76319 2.62506 2.74316 2.05819 2.08125 2.09259 2.08657 1.83620 2.08772 2.17930 1.92075 2.04725 2.18234 1.81283 1.91672 2.03644 2.10285 2.06388 1.86056 1.77352 2.64345 2.37900 1.90073 2.00282 1.89431 2.07442 2.31446 2.12677 1.91814 2.23780 1.85860 1.95634 1.93461 1.89791 1.89749 1.91686 -0.14963 -2.78824 -2.71026 0.93431 -2.96707 0.13261 -0.44604 2.65364 3.13288 1.05940 -1.08927 0.69292 -1.38056 2.75396 0.10880 -3.03275 2.69982 -0.44173 -0.03307 3.13513 0.03720 -3.09349 0.01742 -0.05207 3.12624 -2.76746 0.41085 -0.07120 3.03851 -3.13710 -0.02739 -0.02317 3.11837 2.96277 -0.17888 0.00410 3.11253 -2.98523 0.12320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000046 0.004943 0.001167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.120421e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 3 3 4 5 5 5 6 6 6 8 10 10 10 2 7 10 8 12 4 7 9 9 16 17 7 8 9 11 13 14 15 1.43 1.4051 1.467 1.3965 1.0226 1.4743 1.3383 1.3655 1.3937 1.0184 1.0157 1.4625 1.389 1.4516 1.0892 1.1013 1.1074 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 2 2 7 1 1 8 4 3 9 9 16 7 7 8 1 1 3 2 2 6 4 4 5 1 1 1 13 13 14 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 7 10 10 8 12 12 7 9 16 17 17 8 9 9 3 6 6 6 11 11 5 6 6 13 14 15 14 15 15 105.2299 119.6263 124.8847 110.0603 117.3139 125.0483 103.8615 109.8165 116.696 120.4245 118.1854 106.6235 101.6042 151.4391 136.3287 108.8728 114.7585 108.5292 118.8697 132.601 121.9008 109.9133 128.1584 106.5163 112.1009 110.8522 108.7349 108.6984 109.8106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 7 7 10 10 2 2 10 10 2 2 2 7 7 7 1 1 12 12 7 4 4 3 3 16 16 17 17 8 8 9 9 7 7 9 9 7 7 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 2 2 2 2 7 7 7 7 10 10 10 10 10 10 8 8 8 8 4 7 7 9 9 9 9 9 9 7 7 7 7 8 8 8 8 9 9 9 8 12 8 12 3 6 3 6 13 14 15 13 14 15 6 11 6 11 9 1 6 5 6 4 6 4 6 1 3 1 3 2 11 2 11 4 5 4 -8.4649 -159.7069 -155.2599 53.4982 -169.9489 7.5272 -25.4223 152.0538 179.6359 60.8203 -62.2799 39.7383 -79.0773 157.8225 6.1244 -173.811 154.6475 -25.2879 -1.991 179.5723 2.2023 -177.1504 1.0851 -2.9785 179.1315 -158.2669 23.8431 -4.0716 174.0094 -179.6727 -1.5917 -1.265 178.6582 169.6935 -10.3833 0.1928 178.2876 -170.9644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 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3.303319 1.015656 2.847557 4.143517 3.513988 2.099427 6.540723 3.527809 5.640557 6.833895 6.786678 7.287532 1.745179 0.000000 2.9201637 1.0974057 0.8084296 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 113 113 113 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14427 LenC2= 2668 LenP2D= 9850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.85D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -467.621479059910 -467.609586474083 0.011892585828 -467.642735460429 -0.033148986347 -467.470625902923 0.172109557506 -467.765160760414 -0.294534857490 -467.768639109294 -0.003478348880 -467.772696888103 -0.004057778809 -467.773500106942 -0.000803218839 -467.773541657092 -0.000041550150 -467.773564430387 -0.000022773296 -467.773565202560 -0.000000772173 -467.773533711620 0.000031490940 -467.773533663958 0.000000047662 -467.773533779005 -0.000000115047 -467.773533821767 -0.000000042762 -467.773533833056 -0.000000011289 -467.773533833398 -0.000000000342 -467.773533833416 -0.000000000018 -467.773533833422 -0.000000000007 -467.773533833422 0.000000000000 -467.773533833 20 4.658639297255e+02 -2.112525070099e+03 6.679757429446e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22507317. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29601411e+00 -2.66545717e+00 -1.03087143e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.008529893 0.012628876 0.022795455 0.009739922 -0.010298398 -0.010426595 -0.051052981 0.018377758 -0.008373887 0.047044715 -0.013690365 0.009749360 0.000229891 0.007488708 -0.006951761 0.001779908 0.035954757 -0.005649627 0.017800972 -0.030787435 -0.004087593 -0.017801223 -0.001613373 0.006084488 -0.006957721 -0.004892701 0.001376330 -0.010761302 0.009699892 -0.008760518 -0.002865797 -0.005861031 0.000149740 -0.004272496 -0.003574779 0.000544460 0.000926965 -0.004858864 -0.000504285 0.004788727 -0.003410131 0.001360573 -0.001408822 -0.000041649 -0.000605599 0.003755187 0.006753466 0.003799431 0.000524162 -0.011874731 -0.000499970 0.051052981 0.014249654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -467.786234086496 -467.786252388000 -0.000018301504 -467.786251323009 0.000001064992 -467.786252539575 -0.000001216566 -467.786252558160 -0.000000018586 -467.786252565240 -0.000000007080 -467.786252566641 -0.000000001401 -467.786252566704 -0.000000000063 -467.786252566737 -0.000000000033 -467.786252566730 0.000000000006 -467.786252567 10 4.657303398667e+02 -2.109988732473e+03 6.668880520502e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506863. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.096299 -14.086585 -13.995758 -13.975458 -13.973598 -9.977491 -9.951675 -9.948415 -9.944875 -9.915295 -0.986787 -0.891770 -0.820962 -0.806061 -0.732195 -0.686409 -0.659784 -0.596254 -0.547162 -0.523688 -0.496247 -0.471531 -0.452728 -0.436602 -0.432111 -0.395169 -0.386543 -0.374951 -0.352643 -0.332434 -0.278429 -0.238991 -0.211388 -0.203471 -0.177480 -0.143697 -0.073394 0.019816 0.031470 0.038530 0.055411 0.077665 0.090416 0.091217 0.112596 0.122331 0.134681 0.155877 0.158572 0.164671 0.196151 0.211521 0.222644 0.229463 0.253940 0.264588 0.272715 0.279258 0.302359 0.305227 0.335322 0.346396 0.358326 0.377959 0.388451 0.427739 0.440337 0.450448 0.462925 0.481353 0.495470 0.514477 0.528200 0.539591 0.543564 0.556668 0.614902 0.628076 0.635460 0.665121 0.675558 0.702868 0.722856 0.734635 0.771248 0.788733 0.843056 0.873661 0.910604 0.925029 0.944272 0.963399 0.994287 1.034001 1.054001 1.070991 1.100697 1.124869 1.153620 1.308098 1.367807 1.421971 1.472423 1.519922 22.303981 22.518187 22.547654 22.593329 22.700459 31.380197 31.458416 31.488092 31.558542 31.566020 22.047250 22.047641 22.047380 22.048927 22.048941 15.956627 15.957452 15.956306 15.952314 15.952341 1.893065 1.830890 1.944512 1.945383 1.770089 2.042306 1.681473 1.750971 1.646430 1.462594 1.744415 1.446837 1.485799 1.429018 1.261323 1.607372 1.402645 1.158342 1.573099 1.357473 1.435560 1.544396 1.798923 1.683132 2.128382 1.825563 1.770284 1.857581 1.791068 1.949176 1.589735 1.776863 1.349080 1.560742 1.750810 1.517045 1.410703 1.332299 1.403451 1.139254 1.342940 1.662322 2.090804 1.658986 1.899709 1.322875 1.753853 1.683937 1.747175 2.065952 1.528104 1.757097 1.779968 2.156333 2.038592 2.280507 2.202902 1.712132 2.509375 1.965643 2.566742 2.062834 2.579129 2.763480 2.034254 2.097678 2.054745 2.149929 2.092800 2.315453 2.174989 2.171666 3.122076 2.299744 2.556283 2.460275 2.476981 2.852311 2.975419 2.581632 3.131994 2.704247 2.787964 2.556868 2.608852 2.688022 2.668703 2.510638 2.917127 3.656738 3.571348 3.918775 4.179946 4.084710 57.415801 57.394652 57.406369 57.400219 57.387923 80.080220 80.066295 80.066932 80.066821 80.066964 4.657303398667D+02 PT584.300S 2018-03-25T18:20:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N C C C C C H H H H H H H -0.102541 -0.283955 -0.075502 -0.117903 -0.588560 0.000679 0.043204 -0.255354 0.057814 -0.612901 0.276838 0.316394 0.268599 0.246845 0.226831 0.310240 0.289274 0.00000 -9.97749 -9.95168 -9.94841 -9.94488 -9.91530 -0.98679 -0.89177 -0.82096 -0.80606 -0.73220 -0.68641 -0.65978 -0.59625 -0.54716 -0.52369 -0.49625 -0.47153 -0.45273 -0.43660 -0.43211 -0.39517 -0.38654 -0.37495 -0.35264 -0.33243 -0.27843 -0.23899 -0.21139 -0.20347 -0.17748 -0.14370 -0.07339 0.01982 0.03147 0.03853 0.05541 0.07767 0.09042 0.09122 0.11260 0.12233 0.13468 0.15588 0.15857 0.16467 0.19615 0.21152 0.22264 0.22946 0.25394 0.26459 0.27271 0.27926 0.30236 0.30523 0.33532 0.34640 0.35833 0.37796 0.38845 0.42774 0.44034 0.45045 0.46292 0.48135 0.49547 0.51448 0.52820 0.53959 0.54356 0.55667 0.61490 0.62808 0.63546 0.66512 0.67556 0.70287 0.72286 0.73464 0.77125 0.78873 0.84306 0.87366 0.91060 0.92503 0.94427 0.96340 0.99429 1.03400 1.05400 1.07099 1.10070 1.12487 1.15362 1.30810 1.36781 1.42197 1.47242 1.51992 22.30398 22.51819 22.54765 22.59333 22.70046 31.38020 31.45842 31.48809 31.55854 31.56602 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.09630 -14.08659 -13.99576 -13.97546 -13.97360 -9.97749 -9.95168 -9.94841 -9.94488 -9.91530 -0.98679 -0.89177 -0.82096 -0.80606 -0.73220 -0.68641 -0.65978 -0.59625 -0.54716 -0.52369 -0.49625 -0.47153 -0.45273 -0.43660 -0.43211 -0.39517 -0.38654 -0.37495 -0.35264 -0.33243 -0.27843 -0.23899 -0.21139 -0.20347 -0.17748 -0.14370 -0.07339 0.01982 0.03147 0.03853 0.05541 0.07767 0.09042 0.09122 0.11260 0.12233 0.13468 0.15588 0.15857 0.16467 0.19615 0.21152 0.22264 0.22946 0.25394 0.26459 0.27271 0.27926 0.30236 0.30523 0.33532 0.34640 0.35833 0.37796 0.38845 0.42774 0.44034 0.45045 0.46292 0.48135 0.49547 0.51448 0.52820 0.53959 0.54356 0.55667 0.61490 0.62808 0.63546 0.66512 0.67556 0.70287 0.72286 0.73464 0.77125 0.78873 0.84306 0.87366 0.91060 0.92503 0.94427 0.96340 0.99429 1.03400 1.05400 1.07099 1.10070 1.12487 1.15362 1.30810 1.36781 1.42197 1.47242 1.51992 22.30398 22.51819 22.54765 22.59333 22.70046 31.38020 31.45842 31.48809 31.55854 31.56602 0.00097 0.59307 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.08616 0.00967 0.04360 -0.06852 -0.00054 0.00702 0.03030 -0.01871 0.00845 -0.03952 -0.00897 0.00741 -0.00398 0.00171 0.01590 0.01000 0.00575 -0.00700 -0.00649 0.00658 0.00881 0.01453 0.00785 -0.00620 0.00278 -0.00913 0.00723 0.04408 -0.05337 -0.01037 -0.03688 -0.00460 0.00605 0.02987 -0.00406 0.00076 0.00363 -0.00489 -0.00703 0.00985 -0.01928 0.00383 0.04119 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0.00637 -0.43790 0.06015 -0.26938 0.19572 0.12194 -0.58595 0.82577 -0.04539 1.82285 -0.01769 0.43479 -1.49175 0.02300 0.98738 -0.31373 -0.50486 0.03239 -0.07326 0.18754 -0.03423 0.17084 0.07219 -0.08805 -0.53988 -0.18954 0.49675 0.39303 -0.03462 -0.01839 -0.02836 0.02170 0.00014 -0.02116 -0.00745 -0.00971 -0.00882 -0.00333 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15927 0.83098 0.83249 0.72824 0.99071 0.83217 1.20750 0.08534 0.03297 0.40050 1.15929 0.83108 0.84529 0.70937 1.00820 0.87010 1.17723 0.13858 0.08830 0.44602 1.16006 0.83002 0.90665 0.79261 0.80174 1.07587 0.93749 0.04175 0.27065 0.30989 1.16011 0.83000 0.91148 0.79970 0.90130 0.98493 0.91020 0.15373 0.17640 0.32541 1.15906 0.83138 0.81660 0.73981 0.95087 0.97905 1.21883 0.20301 0.17963 0.55443 1.17422 0.81410 0.75236 0.39614 0.91275 0.88899 0.85773 0.00075 -0.04529 0.25553 1.17432 0.81413 0.77914 0.23014 0.81733 0.91485 0.86233 -0.05075 0.13139 0.22900 1.17438 0.81422 0.75870 0.51370 0.80574 0.97602 0.80372 0.03132 0.14753 0.22365 1.17436 0.81416 0.77096 0.25528 0.84840 0.86944 0.84670 0.03482 0.06758 0.20539 1.17424 0.81440 0.73728 0.70588 0.83088 0.91479 0.94822 0.11475 0.17989 0.19882 0.51050 0.22070 0.49048 0.19076 0.50400 0.21461 0.50768 0.24841 0.51150 0.26565 0.49005 0.19243 0.49689 0.20571 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N C C C C C H H H H H H H -0.100169 -0.273463 -0.126724 -0.153272 -0.632658 -0.007285 0.098126 -0.248975 0.112928 -0.619148 0.268801 0.318766 0.281388 0.243905 0.222854 0.317523 0.297403 0.00000 -1.71585659e+00 -2.82998976e+00 -9.94828910e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3613 -7.1931 -0.2529 8.4158 -38.4257 -57.9030 -62.1597 -5.2744 -0.7794 2.5343 14.4038 -5.0735 -9.3302 -5.2744 -0.7794 2.5343 4.3177 -42.4928 2.5363 -13.5671 -18.5170 -4.9189 -1.5870 3.9881 -1.3180 -0.6725 -924.9206 -471.2224 -76.6081 -19.4294 -1.8269 -8.5245 8.6311 -11.3740 7.0447 -249.0176 -234.0960 -103.3796 20.4942 2.2041 4.2145 0 -467.7862526 6.684E-9 9.433E-5 10.708856,-3.772058,-6.936798,-3.9213535,-0.5794786,1.8842207 C01 [X(C5H7N5)] -1.7158566 -2.8299898 -0.0994829 @ 0.000022701 -0.000021230 -0.000202743 -0.000047343 -0.000037654 0.000080347 -0.000102521 0.000088529 -0.000082713 0.000212802 0.000104794 0.000064916 0.000082624 -0.000022340 -0.000231756 -0.000002721 0.000153122 0.000144976 -0.000030331 -0.000191573 0.000134040 0.000002583 -0.000008575 -0.000132392 0.000025149 -0.000273519 -0.000033739 -0.000111509 0.000012363 0.000075414 0.000000118 0.000029601 0.000032345 0.000009622 0.000021038 0.000020964 0.000028475 0.000015922 -0.000007925 0.000013859 0.000013135 -0.000028783 0.000029847 -0.000003121 0.000008529 -0.000096433 0.000030606 0.000033699 -0.000036923 0.000088902 0.000124821 130.087 AuxInfo=1/0/N:10,8,6,9,7,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:17NNN2N2NC3C3C3C3CHHHHHHH/rB:s1;;s3;;;s1s3s6;s2s6;s4s5s6;s1;s8;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000278161 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.087 0 1 AuxInfo=1/0/N:10,8,6,9,7,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:17NNN2N2NC3C3C3C3CHHHHHHH/rB:s1;;s3;;;s1s3s6;s2s6;s4s5s6;s1;s8;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15460.inp" -scrdir="/scratch/" chk=000278161-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000097 0.048835 0.008646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.341320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 509.5840993927 114 268 114 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:10,8,6,9,7,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:17NNN2N2NC3C3C3C3CHHHHHHH/rB:s1;;s3;;;s1s3s6;s2s6;s4s5s6;s1;s8;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.429969 0.000000 2.546686 3.581106 0.000000 3.619370 4.268201 1.474287 0.000000 4.829749 4.757691 3.656639 2.412108 0.000000 2.332880 2.261052 2.359935 2.306929 2.559195 0.000000 1.405060 2.252688 1.338331 2.215865 3.631440 1.462459 0.000000 2.316244 1.396504 3.510500 3.689407 3.560527 1.388988 2.286992 0.000000 3.528445 3.701516 2.324428 1.365475 1.393698 1.451612 2.258322 2.752869 0.000000 1.466975 2.504160 3.257436 4.584917 6.106714 3.699728 2.546352 3.650236 4.765728 0.000000 3.329156 2.145986 4.547160 4.537779 3.853661 2.272358 3.365692 1.089163 3.405578 4.593097 0.000000 2.105359 1.022609 4.496437 5.246459 5.659670 3.210832 3.181099 2.153172 4.660944 2.821470 2.542606 0.000000 2.069675 3.386731 2.948157 4.403046 6.277030 4.077885 2.692021 4.352973 4.889264 1.101331 5.377794 3.800823 0.000000 2.144957 2.839904 3.671100 4.901328 6.325248 4.029097 3.025591 3.920182 5.049090 1.107419 4.788516 3.192159 1.795209 0.000000 2.127098 2.829446 4.223228 5.541599 6.952199 4.450461 3.419190 4.150669 5.634581 1.104226 4.970757 2.743404 1.792201 1.809575 0.000000 5.590649 5.673389 4.015035 2.585400 1.018353 3.429148 4.290208 4.537705 2.062686 6.794186 4.871397 6.601116 6.833809 7.007689 7.690594 0.000000 5.173607 4.845122 4.414760 3.303319 1.015655 2.847557 4.143516 3.513989 2.099427 6.540723 3.527809 5.640557 6.833895 6.786679 7.287533 1.745179 0.000000 C5H7N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.087 AuxInfo=1/0/N:10,8,6,9,7,5,2,4,3,1/CRV:2.3,3.3,4.3,5.3,8.2,9.2/rA:17NNN2N2NC3C3C3C3CHHHHHHH/rB:s1;;s3;;;s1s3s6;s2s6;s4s5s6;s1;s8;s2;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 2.9201636 1.0974058 0.8084296 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14427 LenC2= 2668 LenP2D= 9850. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.85D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -467.617282640305 -467.532490042261 0.084792598044 -467.650731696650 -0.118241654389 -467.131913986094 0.518817710556 -467.754376932816 -0.622462946723 -467.776282831304 -0.021905898487 -467.785409612314 -0.009126781010 -467.786238919818 -0.000829307505 -467.786301181082 -0.000062261263 -467.786305651357 -0.000004470275 -467.786306272966 -0.000000621609 -467.786247961894 0.000058311072 -467.786248043096 -0.000000081202 -467.786248012161 0.000000030935 -467.786248090578 -0.000000078417 -467.786248100880 -0.000000010302 -467.786248101374 -0.000000000494 -467.786248101405 -0.000000000030 -467.786248101408 -0.000000000003 -467.786248101416 -0.000000000008 -467.786248101 20 4.657303550355e+02 -2.109988795878e+03 6.668880933483e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22507051. IVT= 59128 IEndB= 59128 NGot= 402653184 MDV= 381106767 LenX= 381106767 LenY= 381093330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652896 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22500427. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.20D-15 1.85D-09 XBig12= 4.43D+02 1.51D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.20D-15 1.85D-09 XBig12= 1.63D+02 2.69D+00. 51 vectors produced by pass 2 Test12= 5.20D-15 1.85D-09 XBig12= 9.74D-01 1.10D-01. 51 vectors produced by pass 3 Test12= 5.20D-15 1.85D-09 XBig12= 4.53D-04 2.40D-03. 39 vectors produced by pass 4 Test12= 5.20D-15 1.85D-09 XBig12= 9.86D-08 3.04D-05. 6 vectors produced by pass 5 Test12= 5.20D-15 1.85D-09 XBig12= 1.07D-11 4.28D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.85D-09 XBig12= 1.17D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 251 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.504 3.436 96.258 -1.600 0.697 43.703 271.378 24.197 237.946 -7.808 6.631 66.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT381.600S 2018-03-25T18:22:40.000+02:00 -14.09630 -14.08659 -13.99576 -13.97546 -13.97360 -9.97749 -9.95168 -9.94842 -9.94487 -9.91529 -0.98679 -0.89177 -0.82096 -0.80606 -0.73219 -0.68641 -0.65978 -0.59625 -0.54716 -0.52369 -0.49625 -0.47153 -0.45273 -0.43660 -0.43211 -0.39517 -0.38654 -0.37495 -0.35264 -0.33243 -0.27843 -0.23899 -0.21139 -0.20347 -0.17748 -0.14370 -0.07339 0.01982 0.03147 0.03853 0.05541 0.07767 0.09042 0.09122 0.11260 0.12233 0.13468 0.15588 0.15857 0.16467 0.19615 0.21152 0.22265 0.22946 0.25394 0.26460 0.27271 0.27927 0.30236 0.30523 0.33533 0.34640 0.35833 0.37796 0.38845 0.42774 0.44033 0.45045 0.46292 0.48135 0.49547 0.51447 0.52820 0.53959 0.54356 0.55667 0.61490 0.62806 0.63546 0.66512 0.67556 0.70287 0.72285 0.73464 0.77125 0.78873 0.84304 0.87366 0.91060 0.92503 0.94427 0.96340 0.99428 1.03401 1.05401 1.07099 1.10070 1.12486 1.15362 1.30810 1.36781 1.42197 1.47242 1.51991 22.30398 22.51819 22.54766 22.59333 22.70046 31.38020 31.45842 31.48809 31.55854 31.56602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N N C C C C C H H H H H H H -0.100170 -0.273475 -0.126723 -0.153274 -0.632653 -0.007295 0.098145 -0.248981 0.112926 -0.619160 0.268800 0.318769 0.281395 0.243908 0.222857 0.317524 0.297407 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N N N N C C C C C -0.100170 0.045295 -0.126723 -0.153274 -0.017722 -0.007295 0.098145 0.019819 0.112926 0.129000 0.00000 1.63159150e+00 2.87815245e+00 -1.30112582e-01 1.30503756e+02 3.43557857e+00 9.62577391e+01 -1.59983620e+00 6.96685960e-01 4.37034445e+01 -7.3296 -4.3556 -0.0006 -0.0003 -0.0003 10.3294 94.3490 146.7194 177.7266 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 94.3469 146.7190 177.7242 197.1895 235.3462 239.4239 310.7650 375.6863 433.7132 467.9229 498.0524 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